2-Amino-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile | C10H13N3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4FAF
FormulaC10H13N3S
IUPAC InChI Key
XTYAYGWNMNCCLD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H13N3S/c1-2-13-4-3-7-8(5-11)10(12)14-9(7)6-13/h2-4,6,12H2,1H3
IUPAC Name
2-amino-6-ethyl-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carbonitrile
Common Name2-Amino-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
Canonical SMILES (Daylight)
CCN1CCc2c(C1)sc(c2C#N)N
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID118596
ChemSpider ID1425701
ChEMBL ID 1390871
Visibility Public
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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time3:21:43 (hh:mm:ss)

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